Root-aligned SMILES: a tight representation for chemical reaction prediction-Reference-Cited by-同舟云学术

Root-aligned SMILES: a tight representation for chemical reaction prediction

Published:2022 Issue:31 Volume:13 Page:9023-9034
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Zhong Zipeng¹,Song Jie²,Feng Zunlei²,Liu Tiantao³,Jia Lingxiang¹,Yao Shaolun¹⁴,Wu Min⁵,Hou Tingjun³^ORCID,Song Mingli¹⁴^ORCID

Affiliation:

1. College of Computer Science and Technology, Zhejiang University, Hangzhou, 310027, P. R. China

2. School of Software Technology, Zhejiang University, Ningbo, 315048, P. R. China

3. Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, P. R. China

4. Collaborative innovation center of artificial intelligence by MOE and Zhejiang Provincial Government (ZJU), Hangzhou, 310027, P. R. China

5. Hangzhou Huadong Medicine Group Pharmaceutical Research Institute, Hangzhou, 310011, P. R. China

Abstract

We propose the root-aligned SMILES (R-SMILES), which specifies a tightly aligned one-to-one mapping between the product and the reactant SMILES for more efficient sequence-based synthesis prediction.

Funder

Fundamental Research Funds for the Central Universities

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D2SC02763A

Reference46 articles.

1. LHASA—Logic and Heuristics Applied to Synthetic Analysis

2. Designing an Expert System for Organic Synthesis

3. Computer‐Assisted Synthetic Planning: The End of the Beginning

4. Computer-Assisted Retrosynthesis Based on Molecular Similarity

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